(2S)-3-(3,4-dimethoxyphenyl)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]amino]propanoic acid

C25H34N2O6 — CID 59336735

IUPAC(2S)-3-(3,4-dimethoxyphenyl)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]amino]propanoic acid
SMILESCOc1ccc(C[C@H](NC[C@H](CC(C)C)NC(=O)OCc2ccccc2)C(=O)O)cc1OC
InChIInChI=1S/C25H34N2O6/c1-17(2)12-20(27-25(30)33-16-18-8-6-5-7-9-18)15-26-21(24(28)29)13-19-10-11-22(31-3)23(14-19)32-4/h5-11,14,17,20-21,26H,12-13,15-16H2,1-4H3,(H,27,30)(H,28,29)/t20-,21-/m0/s1
InChIKeyGCMIPFBZGWZXHB-SFTDATJTSA-N
MW458.56 g/mol
LogP3.63
Rot. Bonds13

About (2S)-3-(3,4-dimethoxyphenyl)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]amino]propanoic acid

(2S)-3-(3,4-dimethoxyphenyl)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]amino]propanoic acid (PubChem CID 59336735) has the molecular formula C25H34N2O6 and a molecular weight of 458.56 g/mol. Its IUPAC name is (2S)-3-(3,4-dimethoxyphenyl)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(3,4-dimethoxyphenyl)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]amino]propanoic acid
PubChem CID59336735
Molecular FormulaC25H34N2O6
Molecular Weight458.56 g/mol
Exact Mass458.24
IUPAC Name(2S)-3-(3,4-dimethoxyphenyl)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]amino]propanoic acid
SMILESCOc1ccc(C[C@H](NC[C@H](CC(C)C)NC(=O)OCc2ccccc2)C(=O)O)cc1OC
InChIInChI=1S/C25H34N2O6/c1-17(2)12-20(27-25(30)33-16-18-8-6-5-7-9-18)15-26-21(24(28)29)13-19-10-11-22(31-3)23(14-19)32-4/h5-11,14,17,20-21,26H,12-13,15-16H2,1-4H3,(H,27,30)(H,28,29)/t20-,21-/m0/s1
InChIKeyGCMIPFBZGWZXHB-SFTDATJTSA-N
XLogP3.63
TPSA106.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-3-(3,4-dimethoxyphenyl)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]amino]propanoic acid with MolForge

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Related Compounds

(2S)-3-(3,4-dimethoxyphenyl)-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]amino]propanoic acid;2,2,2-trifluoroacetic acid
CID 68583965
(2S)-3-(3-amino-4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 68910907
(2S)-3-(4-hydroxy-3-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 18638341
benzyl N-[(2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 11733270
benzyl N-[4-methyl-1-[(4-methylsulfinyl-3-oxo-1-phenylbutan-2-yl)amino]pentan-2-yl]carbamate
CID 70049941
(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-3-phenylpropanoic acid
CID 2756019
methyl (2S)-2-[[(2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-3-(4-methoxy-3-phenylmethoxyphenyl)propanoate
CID 154974090
benzyl N-(1-amino-5-methyl-1-oxohexan-3-yl)carbamate
CID 67715838
benzyl N-(2-methyl-6-oxoheptan-4-yl)carbamate
CID 11780822
(2S)-2-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]-3-phenylpropanoic acid
CID 99796449
(3S)-5-methyl-3-(phenylmethoxycarbonylamino)hexanoic acid
CID 11265942
benzyl N-(1-formamido-4-methylpentan-2-yl)carbamate
CID 139240042

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3,4-dimethoxyphenyl)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]amino]propanoic acid?
The IUPAC name of (2S)-3-(3,4-dimethoxyphenyl)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]amino]propanoic acid (CID 59336735) is (2S)-3-(3,4-dimethoxyphenyl)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-(3,4-dimethoxyphenyl)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-(3,4-dimethoxyphenyl)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]amino]propanoic acid is COc1ccc(C[C@H](NC[C@H](CC(C)C)NC(=O)OCc2ccccc2)C(=O)O)cc1OC.
What is the InChIKey of (2S)-3-(3,4-dimethoxyphenyl)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]amino]propanoic acid?
The InChIKey is GCMIPFBZGWZXHB-SFTDATJTSA-N. The full InChI is InChI=1S/C25H34N2O6/c1-17(2)12-20(27-25(30)33-16-18-8-6-5-7-9-18)15-26-21(24(28)29)13-19-10-11-22(31-3)23(14-19)32-4/h5-11,14,17,20-21,26H,12-13,15-16H2,1-4H3,(H,27,30)(H,28,29)/t20-,21-/m0/s1.
What are the key properties of (2S)-3-(3,4-dimethoxyphenyl)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]amino]propanoic acid?
(2S)-3-(3,4-dimethoxyphenyl)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]amino]propanoic acid has a molecular weight of 458.56 g/mol, XLogP of 3.63, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3,4-dimethoxyphenyl)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]amino]propanoic acid is sourced from PubChem (CID 59336735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).